problem in moemnt magnetic

Posted on : May 29, 2018 (Tue) 11:58:21

by houssine

Dear Professor Akai;
When I run the go program of my system GaN i made a doping with Co element I find the moment nul
here is input on which I work thank you very much
c----------------------GaN----------------------------------
go data/gan
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
hex 6.026714123 , 1.62576821773 , 1.0 , 90 , 90 , 120 ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1 sra gga91 mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 150 0.02
c------------------------------------------------------------
c ntyp
4
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Ga 2 1 0.0 2 31 98
27 2
N 1 1 0.0 2 7 100
Vc_1 1 1 0.0 0 0 100
Vc_2 1 1 0.0 0 0 100
c------------------------------------------------------------
c natm
8
c------------------------------------------------------------

0.33333300 -0.33333300 0.00000000 Ga
-0.33333300 0.33333300 -0.50000000 Ga
0.33333300 -0.33333300 0.37480000 N
-0.33333300 0.33333300 -0.12520000 N
0.00000000 0.00000000 -0.28286000 Vc_1
0.00000000 0.00000000 0.21714000 Vc_1
0.33333300 -0.33333300 -0.32608900 Vc_2
-0.33333300 0.33333300 0.17391100 Vc_2

[Re:03] problem in moemnt magnetic

Posted on : June 04, 2018 (Mon) 09:50:30

by Administrator

I definitely got the magnetic state using the indicated input.
Check if you are using the latest version of AkaiKKR code: cpa2002v010
If it is not the case down load it from the web site.

Or, you may put some external field field for the first run (may be 40 iterations). Then switch off the external field. You will certainly get a magnetic state.
DO NOT FORGET to switch off the external field once you have a stable
magnetic state. Below you will find the sample where magnetic field of
0.05 is applied on Ga and N sites.

c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Ga 2 1 0.05 2 31 98
27 2
N 1 1 0.05 2 7 100
Vc_1 1 1 0.0 0 0 100
Vc_2 1 1 0.0 0 0 100
c------------------------------------------------------------

[Re:02] problem in moemnt magnetic

Posted on : May 30, 2018 (Wed) 08:01:38

by houssine

Dear Professor Akai;
I repeated the procedure several times but still I get a total nil moment.

[Re:01] problem in moemnt magnetic

Posted on : May 29, 2018 (Tue) 13:46:08

by Administrator

Dear Dr. houssine,

Try the following input

c----------------------GaN----------------------------------
go data/gan
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
hex 6.026714123 , 1.62576821773 , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.6 sra gga91 mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 150 0.002
c------------------------------------------------------------
c ntyp
4
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Ga 2 1 0.0 2 31 98
27 2
N 1 1 0.0 2 7 100
Vc_1 1 1 0.0 0 0 100
Vc_2 1 1 0.0 0 0 100
c------------------------------------------------------------
c natm
8
c------------------------------------------------------------

1/3a 2/3b 0c Ga
2/3a 1/3b 1/2c Ga
1/3a 2/3b 0.3748c N
2/3a 1/3b -0.1252c N
0a 0b -0.28286c Vc_1
0a 0b 0.21714c Vc_1
1/3a 2/3b -0.326089c Vc_2
2/3a 1/3b 0.173911c Vc_2

You will get a convergence after repeating the procedures several times.
The result is of course magnetic.

KKR administrators